2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C25H28N8O4S — CID 58014452

IUPAC2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4)n3)cn2)C1
InChIInChI=1S/C25H28N8O4S/c1-2-38(36,37)32-16-25(17-32,9-10-26)33-14-19(13-28-33)22-7-11-27-24(30-22)29-20-5-3-18(4-6-20)23(35)31-12-8-21(34)15-31/h3-7,11,13-14,21,34H,2,8-9,12,15-17H2,1H3,(H,27,29,30)/t21-/m1/s1
InChIKeyHJPCBQMEWVBKFN-OAQYLSRUSA-N
MW536.62 g/mol
LogP1.56
Rot. Bonds8

About 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58014452) has the molecular formula C25H28N8O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58014452
Molecular FormulaC25H28N8O4S
Molecular Weight536.62 g/mol
Exact Mass536.20
IUPAC Name2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4)n3)cn2)C1
InChIInChI=1S/C25H28N8O4S/c1-2-38(36,37)32-16-25(17-32,9-10-26)33-14-19(13-28-33)22-7-11-27-24(30-22)29-20-5-3-18(4-6-20)23(35)31-12-8-21(34)15-31/h3-7,11,13-14,21,34H,2,8-9,12,15-17H2,1H3,(H,27,29,30)/t21-/m1/s1
InChIKeyHJPCBQMEWVBKFN-OAQYLSRUSA-N
XLogP1.56
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58014452) is 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4)n3)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HJPCBQMEWVBKFN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N8O4S/c1-2-38(36,37)32-16-25(17-32,9-10-26)33-14-19(13-28-33)22-7-11-27-24(30-22)29-20-5-3-18(4-6-20)23(35)31-12-8-21(34)15-31/h3-7,11,13-14,21,34H,2,8-9,12,15-17H2,1H3,(H,27,29,30)/t21-/m1/s1.
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 536.62 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58014452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).